4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

C20H23Cl3F3N5OS — CID 143877614

IUPAC4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCNc1cc(Cl)cc(Cl)c1SNC(CCn1ccnc1Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H23Cl3F3N5OS/c1-27-16-11-13(21)10-14(22)17(16)33-29-15(4-8-31-9-5-28-19(31)23)18(32)30-6-2-12(3-7-30)20(24,25)26/h5,9-12,15,27,29H,2-4,6-8H2,1H3
InChIKeyJHSMZTDFEJBITR-UHFFFAOYSA-N
MW544.86 g/mol
LogP5.74
Rot. Bonds8

About 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 143877614) has the molecular formula C20H23Cl3F3N5OS and a molecular weight of 544.86 g/mol. Its IUPAC name is 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID143877614
Molecular FormulaC20H23Cl3F3N5OS
Molecular Weight544.86 g/mol
Exact Mass543.06
IUPAC Name4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCNc1cc(Cl)cc(Cl)c1SNC(CCn1ccnc1Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H23Cl3F3N5OS/c1-27-16-11-13(21)10-14(22)17(16)33-29-15(4-8-31-9-5-28-19(31)23)18(32)30-6-2-12(3-7-30)20(24,25)26/h5,9-12,15,27,29H,2-4,6-8H2,1H3
InChIKeyJHSMZTDFEJBITR-UHFFFAOYSA-N
XLogP5.74
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 143877614) is 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is CNc1cc(Cl)cc(Cl)c1SNC(CCn1ccnc1Cl)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is JHSMZTDFEJBITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3F3N5OS/c1-27-16-11-13(21)10-14(22)17(16)33-29-15(4-8-31-9-5-28-19(31)23)18(32)30-6-2-12(3-7-30)20(24,25)26/h5,9-12,15,27,29H,2-4,6-8H2,1H3.
What are the key properties of 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 544.86 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroimidazol-1-yl)-2-[[2,4-dichloro-6-(methylamino)phenyl]sulfanylamino]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 143877614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).